MMsINC Database Search


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MMsINC code: MMs02799229

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccccc1C(=O)Nc1ccc(nc1)NC(=O)CCC

InChI:

InChI=1/C16H16FN3O2/c1-2-5-15(21)20-14-9-8-11(10-18-14)19-16(22)12-6-3-4-7-13(12)17/h3-4,6-10H,2,5H2,1H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9573 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -3.62941	SlogP: 3.2116	Reactive groups: 0

Topological Properties
Globularity: 0.0150872	Sterimol/B1: 2.35164	Sterimol/B2: 3.22773	Sterimol/B3: 3.47936
Sterimol/B4: 4.72239	Sterimol/L: 19.57

Surface and Volume Properties
Accessible surface: 554.147	Positive charged surface: 354.44	Negative charged surface: 199.707	Volume: 281.375
Hydrophobic surface: 434.969	Hydrophilic surface: 119.178

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.